4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C50H61N9O7S — CID 168760881

About 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760881) has the molecular formula C50H61N9O7S and a molecular weight of 932.16 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760881
• Molecular Formula: C50H61N9O7S
• Molecular Weight: 932.16 g/mol
• Exact Mass: 931.44
• IUPAC Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CCN1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)[C@@H](c2ccccc2C2CC2)C1
• InChI: InChI=1S/C50H61N9O7S/c1-3-56-22-23-58(44(32-56)41-7-5-4-6-40(41)34-8-9-34)37-27-50(28-37)17-20-57(21-18-50)36-10-11-42(45(25-36)66-38-24-35-14-19-51-46(35)53-30-38)48(60)55-67(64,65)39-26-43(59(62)63)47(54-31-39)52-29-33-12-15-49(2,61)16-13-33/h4-7,10-11,14,19,24-26,30-31,33-34,37,44,61H,3,8-9,12-13,15-18,20-23,27-29,32H2,1-2H3,(H,51,53)(H,52,54)(H,55,60)/t33?,44-,49?/m1/s1
• InChIKey: KRGRTVFFVIBUII-KRDGOHSVSA-N
• XLogP: 8.14
• TPSA: 199.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.16
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760881) is 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CCN1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)[C@@H](c2ccccc2C2CC2)C1.

What is the InChIKey of 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is KRGRTVFFVIBUII-KRDGOHSVSA-N. The full InChI is InChI=1S/C50H61N9O7S/c1-3-56-22-23-58(44(32-56)41-7-5-4-6-40(41)34-8-9-34)37-27-50(28-37)17-20-57(21-18-50)36-10-11-42(45(25-36)66-38-24-35-14-19-51-46(35)53-30-38)48(60)55-67(64,65)39-26-43(59(62)63)47(54-31-39)52-29-33-12-15-49(2,61)16-13-33/h4-7,10-11,14,19,24-26,30-31,33-34,37,44,61H,3,8-9,12-13,15-18,20-23,27-29,32H2,1-2H3,(H,51,53)(H,52,54)(H,55,60)/t33?,44-,49?/m1/s1.

What are the key properties of 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 932.16 g/mol, XLogP of 8.14, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-(2-cyclopropylphenyl)-4-ethylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).